4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide

C11H9FN2OS2 — CID 64765617

IUPAC4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1Cn1ccsc1=O
InChIInChI=1S/C11H9FN2OS2/c12-8-1-2-9(10(13)16)7(5-8)6-14-3-4-17-11(14)15/h1-5H,6H2,(H2,13,16)
InChIKeyXMTWJIUJENNTNY-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.73
Rot. Bonds3

About 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide

4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide (PubChem CID 64765617) has the molecular formula C11H9FN2OS2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide
PubChem CID64765617
Molecular FormulaC11H9FN2OS2
Molecular Weight268.34 g/mol
Exact Mass268.01
IUPAC Name4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1Cn1ccsc1=O
InChIInChI=1S/C11H9FN2OS2/c12-8-1-2-9(10(13)16)7(5-8)6-14-3-4-17-11(14)15/h1-5H,6H2,(H2,13,16)
InChIKeyXMTWJIUJENNTNY-UHFFFAOYSA-N
XLogP1.73
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,5-difluorophenyl)methyl]-1,3-thiazol-2-one
CID 115659281
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64765428
3-[(2-amino-4-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 64769407
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 80581093
3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990361
3-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 55206177
4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide
CID 64765991
4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 64765062
3-[(3-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 115646822
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64763763
1-[(2-chloro-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017905

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide (CID 64765617) is 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(F)cc1Cn1ccsc1=O.
What is the InChIKey of 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide?
The InChIKey is XMTWJIUJENNTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS2/c12-8-1-2-9(10(13)16)7(5-8)6-14-3-4-17-11(14)15/h1-5H,6H2,(H2,13,16).
What are the key properties of 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide?
4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide has a molecular weight of 268.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 64765617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).